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PUBCHEM-ZINC02037670

 MMsINC code: MMs02862105
Type: Ionized
Formula: C14H20N5+
SMILES:   [NH+]1(CCC(n2nc(cc2N)-c2ccncc2)CC1)C
InChI:   InChI=1/C14H19N5/c1-18-8-4-12(5-9-18)19-14(15)10-13(17-19)11-2-6-16-7-3-11/h2-3,6-7,10,12H,4-5,8-9,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.349 g/mol  logS: -1.30999  SlogP: 0.4724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707005  Sterimol/B1: 3.62662  Sterimol/B2: 3.65567  Sterimol/B3: 3.81738
  Sterimol/B4: 6.96101  Sterimol/L: 15.4043 
 
 Surface and Volume Properties
  Accessible surface: 507.34  Positive charged surface: 411.734  Negative charged surface: 95.6059  Volume: 266.625
  Hydrophobic surface: 377.211  Hydrophilic surface: 130.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02862104
PUBCHEM-ZINC02037670